4,6-dibromo-3,7-dimethylocta-2,7-dienal

C10H14Br2O — CID 163068308

IUPAC4,6-dibromo-3,7-dimethylocta-2,7-dienal
SMILESC=C(C)C(Br)CC(Br)C(C)=CC=O
InChIInChI=1S/C10H14Br2O/c1-7(2)9(11)6-10(12)8(3)4-5-13/h4-5,9-10H,1,6H2,2-3H3
InChIKeyZFFLWDURCNGKGU-UHFFFAOYSA-N
MW310.03 g/mol
LogP3.62
Rot. Bonds5

About 4,6-dibromo-3,7-dimethylocta-2,7-dienal

4,6-dibromo-3,7-dimethylocta-2,7-dienal (PubChem CID 163068308) has the molecular formula C10H14Br2O and a molecular weight of 310.03 g/mol. Its IUPAC name is 4,6-dibromo-3,7-dimethylocta-2,7-dienal.

Molecular Properties

Compound Name4,6-dibromo-3,7-dimethylocta-2,7-dienal
PubChem CID163068308
Molecular FormulaC10H14Br2O
Molecular Weight310.03 g/mol
Exact Mass307.94
IUPAC Name4,6-dibromo-3,7-dimethylocta-2,7-dienal
SMILESC=C(C)C(Br)CC(Br)C(C)=CC=O
InChIInChI=1S/C10H14Br2O/c1-7(2)9(11)6-10(12)8(3)4-5-13/h4-5,9-10H,1,6H2,2-3H3
InChIKeyZFFLWDURCNGKGU-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.03
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-3,7-dimethylocta-2,7-dienal?
The IUPAC name of 4,6-dibromo-3,7-dimethylocta-2,7-dienal (CID 163068308) is 4,6-dibromo-3,7-dimethylocta-2,7-dienal.
What is the SMILES notation for 4,6-dibromo-3,7-dimethylocta-2,7-dienal?
The canonical SMILES for 4,6-dibromo-3,7-dimethylocta-2,7-dienal is C=C(C)C(Br)CC(Br)C(C)=CC=O.
What is the InChIKey of 4,6-dibromo-3,7-dimethylocta-2,7-dienal?
The InChIKey is ZFFLWDURCNGKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Br2O/c1-7(2)9(11)6-10(12)8(3)4-5-13/h4-5,9-10H,1,6H2,2-3H3.
What are the key properties of 4,6-dibromo-3,7-dimethylocta-2,7-dienal?
4,6-dibromo-3,7-dimethylocta-2,7-dienal has a molecular weight of 310.03 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-3,7-dimethylocta-2,7-dienal is sourced from PubChem (CID 163068308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).